4-(3-Nitrophenyl)pyrimidin-2-amine

Introduction

CAS No. :	240136-69-0	MDL No. :	MFCD00665910
Formula :	C10H8N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PHOLBBCMCYYTSJ-UHFFFAOYSA-N
M.W :	216.20	Pubchem ID :	2735382
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.69
TPSA :	97.62 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.31
Log Po/w (XLOGP3) :	1.35
Log Po/w (WLOGP) :	1.64
Log Po/w (MLOGP) :	0.09
Log Po/w (SILICOS-IT) :	-0.47
Consensus Log Po/w :	0.78

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.45
Solubility :	0.76 mg/ml ; 0.00352 mol/l
Class :	Soluble
Log S (Ali) :	-3.0
Solubility :	0.215 mg/ml ; 0.000995 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.2
Solubility :	0.137 mg/ml ; 0.000632 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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